build

fix: expose train script in pypi (#20) #44

	---
	name: build
	on: [push]
	jobs:
	conda-tests:
	name: Test with conda (${{ matrix.os }})
	runs-on: ${{ matrix.os }}
	continue-on-error: ${{ matrix.experimental }}
	strategy:
	fail-fast: false
	matrix:
	include:
	- os: ubuntu-20.04
	pip_cache_path: ~/.cache/pip
	experimental: false
	- os: macos-13
	pip_cache_path: ~/Library/Caches/pip
	experimental: false
	defaults:
	run:
	shell: bash -l {0} # For conda
	env:
	# Increase this value to reset cache if conda.yml and requirements.txt
	# have not changed
	CACHE_NUMBER: 0
	steps:
	- uses: actions/checkout@v2
	- name: Checkout and setup python
	uses: actions/setup-python@v2
	with:
	python-version: '3.10'
	architecture: 'x64'

	- name: Cache pip
	uses: actions/cache@v2
	with:
	path: ${{ matrix.pip_cache_path }}
	key: ${{ runner.os }}-pip--${{ env.CACHE_NUMBER }}-${{
	hashFiles('requirements.txt') }}

	- name: Install dependencies and test code
	run: \|
	pip3 install --no-cache-dir -r requirements.txt
	pip3 install --no-deps .
	python3 -c "import toxsmi"
	python3 scripts/train_baselines.py -h
	python3 scripts/train_tox -h
	chmod +x scripts/train_tox
	scripts/train_tox -h

	- name: Send Slack notification
	uses: 8398a7/action-slack@v2
	if: always()
	with:
	status: ${{ job.status }}
	text: "CI Build ${{ matrix.os }}"
	author_name: ${{ github.actor }}
	env:
	SLACK_WEBHOOK_URL: ${{ secrets.SLACK_HOOK_URL }}
	GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}

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